Details

Autor(en) / Beteiligte

• Hernández-Laguna, Alfonso
• Pérez del Valle, Carlos
• Hernández-Haro, Noemí
• Ortega-Castro, Joaquín
• Muñoz-Santiburcio, Daniel
• Vidal, Isaac
• Sánchez-Navas, Antonio
• Escamilla-Roa, Elizabeth
• Sainz-Díaz, Claro Ignacio

Titel

Compressibility of 2M 1 muscovite-phlogopite series minerals

Ist Teil von

• Journal of molecular modeling, 2019-11, Vol.25 (11), p.1-16

Ort / Verlag

Heidelberg: Springer Nature B.V

Erscheinungsjahr

2019

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Muscovite (Ms) and phlogopite (Phl) belong to the 2:1 dioctahedral and trioctahedral layer silicates, respectively, and are the end members of Ms-Phl series minerals. This series was studied in the 2M1 polytype and modeled by the substitution of three Mg2+ cations in the Phl octahedral sites by two Al3+ and one vacancy, increasing the substitution up to reach the Ms. The series was computationally examined at DFT level as a function of pressure to 9 GPa. Cell parameters as a function of pressure and composition, and bulk moduli as a function of the composition agrees with the existing experimental results. The mixing Gibbs free energy was calculated as a function of composition. From these data, approximated solvi were calculated at increasing pressure. A gap of solubility is found, decreasing the gap of solubility at high pressure.